MMsINC Database Search


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MMsINC code: MMs01502982

Type: Neutral
Formula: C₁₇H₁₃NO₇

SMILES:

O(C(=O)c1cc(cc([N+](=O)[O-])c1)C(OC)=O)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C17H13NO7/c1-10(19)11-3-5-15(6-4-11)25-17(21)13-7-12(16(20)24-2)8-14(9-13)18(22)23/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.48 kcal/mol

Physical Properties
Molecular Weight: 343.291 g/mol	logS: -4.98317	SlogP: 2.8032	Reactive groups: 0

Topological Properties
Globularity: 0.0346385	Sterimol/B1: 2.59113	Sterimol/B2: 3.65922	Sterimol/B3: 4.48416
Sterimol/B4: 6.70368	Sterimol/L: 19.2475

Surface and Volume Properties
Accessible surface: 585.559	Positive charged surface: 306.209	Negative charged surface: 279.35	Volume: 297.875
Hydrophobic surface: 388.797	Hydrophilic surface: 196.762

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.